Laminaran - Compound Card

Laminaran

Select a section from the left sidebar

Laminaran

Structure
Zoomed Structure
  • Family: Plantae - Scytosiphonaceae
  • Kingdom: Plantae
  • Class: Polysaccharide
    • Subclass: Sulphated Polysaccharide
Canonical Smiles OC[C@H]1OC(O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17?,18?/m1/s1
InChIKey DBTMGCOVALSLOR-VPNXCSTESA-N
Formula C18H32O16
HBA 16
HBD 11
MW 504.44
Rotatable Bonds 7
TPSA 268.68
LogP -7.57
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 504.17
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Colpomenia sinosua Scytosiphonaceae Plantae 87236

Showing of synonyms

  • Hussein M. (1975). Two new polysaccharides from Colpomenia sinuosa. Phytochemistry, 1975, 14(8), 1866-1868. [View]
Pubchem: 439306
Nmrshiftdb2: 70071417
CPRiL: 6178
Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCOCC3

Level: 2

Mol. Weight: 504.44 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 504.44 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 504.44 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.17
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.82
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1.14

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.57
Plasma Protein Binding
39.04
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
3.8
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.71
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.61
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.92
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-137.81
Rat (Acute)
1.81
Rat (Chronic Oral)
3.65
Fathead Minnow
-1.05
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
553.36
Hydration Free Energy
-3.8
Log(D) at pH=7.4
-3.15
Log(P)
-4.82
Log S
-0.1
Log(Vapor Pressure)
-22.6
Melting Point
166.06
pKa Acid
3.86
pKa Basic
5.73

No predicted protein targets found for this compound.

Download SDF